(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine

C13H17NOS — CID 143077703

IUPAC(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C13H17NOS/c1-9(14-15)10-4-5-12-11(8-10)13(2,3)6-7-16-12/h4-5,8,15H,6-7H2,1-3H3/b14-9+
InChIKeyHRNADLKHSCFUNO-NTEUORMPSA-N
MW235.35 g/mol
LogP3.66
Rot. Bonds1

About (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine

(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine (PubChem CID 143077703) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
PubChem CID143077703
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C13H17NOS/c1-9(14-15)10-4-5-12-11(8-10)13(2,3)6-7-16-12/h4-5,8,15H,6-7H2,1-3H3/b14-9+
InChIKeyHRNADLKHSCFUNO-NTEUORMPSA-N
XLogP3.66
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4H-1-Benzothiopyran-4-one, 2,3-dihydro-, oxime
CID 85919
6-fluoro-3,4-dihydro-2H-1-benzothiin-4-one oxime
CID 9580658
6-methyl-2,3-dihydro-4H-thiochromen-4-one oxime
CID 9678267
2,3-dihydro-4H-thiochromen-4-one oxime 1-oxide
CID 9616092
(NE)-N-(2-phenyl-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
CID 9584095
(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine
CID 71451833
N-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
CID 2741228
Thiochroman-4-one, oxime
CID 5381005
(4Z)-6-fluoro-N-hydroxy-2,3-dihydro-4H-thiochromen-4-imine
CID 5703560
Thiochroman-4-one oxime
CID 9562244
(NZ)-N-[1-(3-tert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine
CID 71460821
(NZ)-N-(4H-thiochromen-3-ylidene)hydroxylamine
CID 5465846

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine (CID 143077703) is (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine is C/C(=N\O)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine?
The InChIKey is HRNADLKHSCFUNO-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(14-15)10-4-5-12-11(8-10)13(2,3)6-7-16-12/h4-5,8,15H,6-7H2,1-3H3/b14-9+.
What are the key properties of (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine has a molecular weight of 235.35 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 143077703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).